Are Expressive Encoders Necessary for Discrete Graph Generation?
About
Discrete graph generation has emerged as a powerful paradigm for modeling graph data, often relying on highly expressive neural backbones such as transformers or higher-order architectures. We revisit this design choice by introducing GenGNN, a modular message-passing framework for graph generation. Diffusion models with GenGNN achieve more than 90% validity on Tree and Planar datasets, within margins of graph transformers, at 2-5x faster inference speed. For molecule generation, DiGress with a GenGNN backbone achieves 99.49% Validity. A systematic ablation study shows the benefit provided by each GenGNN component, indicating the need for residual connections to mitigate oversmoothing on complicated graph-structure. Through scaling analyses, we apply a principled metric-space view to investigate learned diffusion representations and uncover whether GNNs can be expressive neural backbones for discrete diffusion.
Related benchmarks
| Task | Dataset | Result | Rank | |
|---|---|---|---|---|
| Graph generation | SBM | VUN0.795 | 51 | |
| Graph generation | Planar | V.U.N.93 | 48 | |
| Unconditional molecular generation | MOSES | Validity91.44 | 39 | |
| Molecular Graph Generation | QM9 | Validity99.49 | 37 | |
| Graph generation | Tree | A.Ratio1.4 | 36 | |
| Molecule Generation | GuacaMol | Validity93.09 | 20 | |
| Molecular Graph Generation | ZINC250K | Validity96.24 | 9 | |
| Graph generation | Comm20 | Average Ratio1.8 | 6 | |
| Conditional Graph Generation | TLS | V.U.N93.75 | 2 |